GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/Opt cyclohexyne
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499626
Program: Gaussian 16 ES64L-G16RevC.01
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H8
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -233.088699608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2956 0.0000 2.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6315 -41.3002 -36.8353 -0.0000 -0.3543 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -233.088699608 Eh
Zero-point correction 0.122400 Eh
Thermal correction to Energy 0.127945 Eh
Thermal correction to Enthalpy 0.128889 Eh
Thermal correction to Gibbs Free Energy 0.093927 Eh
Sum of electronic and zero-point Energies -232.966300 Eh
Sum of electronic and thermal Energies -232.960754 Eh
Sum of electronic and thermal Enthalpies -232.959810 Eh
Sum of electronic and thermal Free Energies -232.994773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2956 0.0000 2.2956

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6315 -41.3002 -36.8353 -0.0000 -0.3543 -0.0000

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